MMsINC Database Search


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MMsINC code: MMs03782902

Type: Neutral
Formula: C₉H₁₂N₄O₄

SMILES:

O1C(CO)/C(=N/O)/CC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H12N4O4/c10-7-1-2-13(9(15)11-7)8-3-5(12-16)6(4-14)17-8/h1-2,6,8,14,16H,3-4H2,(H2,10,11,15)/b12-5-/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1357 kcal/mol

Physical Properties
Molecular Weight: 240.219 g/mol	logS: -0.50598	SlogP: -0.7696	Reactive groups: 0

Topological Properties
Globularity: 0.0837876	Sterimol/B1: 2.43717	Sterimol/B2: 3.14875	Sterimol/B3: 3.71758
Sterimol/B4: 5.03808	Sterimol/L: 13.766

Surface and Volume Properties
Accessible surface: 427.283	Positive charged surface: 282.487	Negative charged surface: 144.796	Volume: 204
Hydrophobic surface: 167.051	Hydrophilic surface: 260.232

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.